Spectroscopic constants and potential energy curves of electronic states of Mo[sub 2]

Potential energy curves and spectroscopic constants for 37 low-lying electronic states of Mo2 and the ground state of Mo2+ have been computed using the complete active space multiconfiguration self-consistent field followed by the multireference singles+doubles configuration interaction calculations that included up to 19 million configurations. We compute equilibrium distances (re), vibrational frequencies (ωe), and energy separations (Te). We have suggested tentative assignments for the spectra of Mo2 including the recent work on resonance Raman and fluorescence spectra of Mo2. Our work supports the ground state with ωe near 450–486 cm−1, and we suggest that the 394.5 cm−1 line in the resonance Raman spectrum of Lombardi and co-workers is for the a 3Σu+ state of Mo2. Our computations are consistent with the recently observed near-infrared spectrum of Mo2 by Bondybey and co-workers. We have computed a number of spectroscopic systems for Mo2, which are yet to be observed. Our computed adiabatic ionization energy of Mo2 is in excellent agreement with Simard and co-workers. We have computed the De’s of Mo2+ and Mo2. © 2002 American Institute of Physics.